CID 13530896

23876-14-4

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CC1=C(C=CC=C1[N+](=O)[O-])CC#N

InChI

InChI=1S/C9H8N2O2/c1-7-8(5-6-10)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3

InChIKey

CFNZYZHZLNOYFQ-UHFFFAOYSA-N

Compound name

2-(2-methyl-3-nitrophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 58
Patents: 176.05858 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.06586	140.7
[M+Na]+	199.04780	150.6
[M-H]-	175.05130	144.3
[M+NH4]+	194.09240	158.3
[M+K]+	215.02174	144.5
[M+H-H2O]+	159.05584	132.7
[M+HCOO]-	221.05678	162.4
[M+CH3COO]-	235.07243	189.0
[M+Na-2H]-	197.03325	147.1
[M]+	176.05803	135.1
[M]-	176.05913	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe